Related papers: Charge dynamics in molecular junctions: Nonequilib…
Green's function methods lead to ab initio, systematically improvable simulations of molecules and materials while providing access to multiple experimentally observable properties such as the density of states and the spectral function.…
We present a method to compute the many-body real-time Green's function using an adaptive variational quantum dynamics simulation approach. The real-time Green's function involves the time evolution of a quantum state with one additional…
Time-dependent nonequilibrium Green's functions (TDNEGF) are shown to provide a flexible, effective tool for the description of quantum mechanical single particle scattering on a spatially localized, time-dependent potential. Focusing on…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
We perform a perturbative analysis for the nonequilibrium Green functions of the spinless Falicov-Kimball model in the presence of an arbitrary external time-dependent but spatially uniform electric field. The conduction electron…
The quantum transport through nanoscale junctions is governed by the charging energy $U$ of the device. We employ the recently developed scattering-states numerical renormalization group approach to open quantum systems to study…
A low-cost approach for stochastically sampling static exchange during TDHF-type propagation is presented. This enables the use of an excellent hybrid DFT starting point for stochastic GW quasiparticle energy calculations. Generalized…
The Generalized Langevin Equation (GLE) has been recently suggested to simulate the time evolution of classical solid and molecular systems when considering general non-equilibrium processes. In this approach, a part of the whole system (an…
Nonequilibrium Green's function methods allow for an intrinsically consistent description of the evolution of quantal many-body body systems, with inclusion of different types of correlations. In this paper, we focus on the practical…
We show that the nonperturbative transport equations, the so called `Kadanoff-Baym equations', within the non-equilibrium real time Green's function description can be be understood as the ensemble average over stochastic equations of…
Recent quantum-inspired methods based on the Simulated Annealing (SA) algorithm have shown strong potential for solving combinatorial optimization problems. However, Grover's algorithm [1] in gate-based quantum computing offers only a…
The Kohn-Sham orbital kinetic energy density $\tau_\sigma(\vec{r}) = \sum_{i} w_{i\sigma} \big|\nabla \psi_{i\sigma}(\vec{r}) \big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use…
We put forward a practical nonequilibrium Green's function (NEGF) scheme to perform real-time evolutions of many-body interacting systems driven out of equilibrium by external fields. CHEERS is a computational tool to solve the NEGF…
We apply the Nonequilibrium Green's Function (NEGF) formalism to the problem of a multi-terminal nanojunction subject to an arbitrary time-dependent bias. In particular, we show that taking a generic one-particle system Hamiltonian within…
We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample…
For orbital-free {\it ab initio} molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free…
We propose a causality-based divide-and-conquer algorithm for nonequilibrium Green's function calculations with quantics tensor trains. This algorithm enables stable and efficient extensions of the simulated time domain by exploiting the…
We propose a scheme for the construction of one-particle Green's function (GF) of an interacting electronic system via statistical sampling on a quantum computer. Although the non-unitarity of creation and annihilation operators for the…
We have developed a general technique to study the dynamics of the quantum adiabatic evolution algorithm applied to random combinatorial optimization problems in the asymptotic limit of large problem size $n$. We use as an example the…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…